CID 1077413

371923-25-0

Structural Information

Molecular Formula

C₂₀H₁₇N₅O₃

SMILES

CCOC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(C1=N)CC4=CN=CC=C4

InChI

InChI=1S/C20H17N5O3/c1-2-28-20(27)14-10-15-18(23-16-7-3-4-9-24(16)19(15)26)25(17(14)21)12-13-6-5-8-22-11-13/h3-11,21H,2,12H2,1H3

InChIKey

DJGAWVYUYXUEJA-UHFFFAOYSA-N

Compound name

ethyl 6-imino-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 375.13315 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	376.140426	190.4
[M+Na]+	398.122368	201.5
[M-H]-	374.125874	194.5
[M+NH4]+	393.166973	198.4
[M+K]+	414.096308	194.2
[M+H-H2O]+	358.130410	178.1
[M+HCOO]-	420.131351	208.6
[M+CH3COO]-	434.147001	199.8
[M+Na-2H]-	396.107816	198.3
[M]+	375.13260142	194.6
[M]-	375.13369858	194.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.